Pub Date : 2026-06-01Epub Date: 2026-01-07DOI: 10.1016/j.chphi.2026.101006
Sehrish Bano , Ghulam Hasnain Tariq , Sana Ullah , Patrizia Canton
Sustainable energy development has become essential due to fossil fuel depletion and environmental concerns, positioning perovskite solar cells as efficient and low-cost alternatives. In the present study Al-doped SnO2 thin films were successfully prepared using a simple and low-cost chemical bath deposition (CBD) technique, followed by post-deposition annealing at 300 °C for 1 hour in a box furnace. This facile synthesis approach demonstrates the effectiveness of CBD as a scalable approach for producing high-quality electron transport layer (ETL) materials for photovoltaic applications. The structural, optical, and electrical properties of the prepared thin films were comprehensively investigated using X-ray diffraction (XRD), UV–Vis spectroscopy, and the hot probe method, respectively. XRD analysis confirmed polycrystalline tetragonal rutile structure with prominent orientation along the (110) plane, while the crystallite size varied between 8.16–26.68 nm depending on Al doping. UV–Vis analysis showed that the optical band gap was tuneable from 3.52 eV to 3.76 eV as a function of Al incorporation, indicating improved transparency. Hot probe measurements verified stable n-type conductivity in both pristine and doped film samples. An increase in Urbach energy with higher Al doping indicates enhanced lattice disorder and defect density, consistent with previous reports. The low extinction coefficient (k ≈ 0.2–0.4) reflects high optical transparency and smooth film surfaces. This combined features of low-cost, low-temperature aqueous processing, high optical transparency, tuneable bandgap, and stable n-type conduction demonstrate that Al-doped SnO2 thin films prepared via CBD are strong and promising candidates for electron transport layers (ETL) in perovskite solar cells.
{"title":"Synthesis and characterization of metal oxide based electron transport materials for solar cells","authors":"Sehrish Bano , Ghulam Hasnain Tariq , Sana Ullah , Patrizia Canton","doi":"10.1016/j.chphi.2026.101006","DOIUrl":"10.1016/j.chphi.2026.101006","url":null,"abstract":"<div><div>Sustainable energy development has become essential due to fossil fuel depletion and environmental concerns, positioning perovskite solar cells as efficient and low-cost alternatives. In the present study Al-doped SnO<sub>2</sub> thin films were successfully prepared using a simple and low-cost chemical bath deposition (CBD) technique, followed by post-deposition annealing at 300 °C for 1 hour in a box furnace. This facile synthesis approach demonstrates the effectiveness of CBD as a scalable approach for producing high-quality electron transport layer (ETL) materials for photovoltaic applications. The structural, optical, and electrical properties of the prepared thin films were comprehensively investigated using X-ray diffraction (XRD), UV–Vis spectroscopy, and the hot probe method, respectively. XRD analysis confirmed polycrystalline tetragonal rutile structure with prominent orientation along the (110) plane, while the crystallite size varied between 8.16–26.68 nm depending on Al doping. UV–Vis analysis showed that the optical band gap was tuneable from 3.52 eV to 3.76 eV as a function of Al incorporation, indicating improved transparency. Hot probe measurements verified stable n-type conductivity in both pristine and doped film samples. An increase in Urbach energy with higher Al doping indicates enhanced lattice disorder and defect density, consistent with previous reports. The low extinction coefficient (<em>k</em> ≈ 0.2–0.4) reflects high optical transparency and smooth film surfaces. This combined features of low-cost, low-temperature aqueous processing, high optical transparency, tuneable bandgap, and stable n-type conduction demonstrate that Al-doped SnO<sub>2</sub> thin films prepared via CBD are strong and promising candidates for electron transport layers (ETL) in perovskite solar cells.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101006"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145973368","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-06-01Epub Date: 2025-12-03DOI: 10.1016/j.chphi.2025.100986
Santosh Kumar , Akula Umamaheswara Rao , Amit Kumar Chawla , Shikha Awasthi , Ratnesh K Pandey
Metal oxide semiconductor-based gas sensors have attracted widespread attention for the detection of toxic gases such as ammonia, hydrogen sulfide and nitrogen dioxide due to their simplicity, cost-effectiveness and sensitivity. This review presents a comprehensive analysis of recent advancements in SnO2, WO3 and ZnO based nanocomposites, emphasizing their structural modifications, heterojunction engineering, synthesis strategies and gas sensing mechanisms. Particular focus is given to heterojunction formation (like n-n, p–n, and p-p) which improves charge separation and modulates resistance, thereby enhancing sensor response. The integration of hierarchical nanostructures such as nanoflowers, nanotubes and hollow microspheres significantly improve surface-to-volume ratio, gas diffusion and active site availability. Doping with noble metals (such as Ag, Pt) and mixed-valence oxides (e.g., CeO2, FeCo2O4) further enhances sensitivity and environmental stability. Finally, this review identifies the most effective material combinations for the selective detection of the studied gases. This review also discusses the critical role of fabrication techniques such as sol-gel, hydrothermal, and electrospinning in tailoring morphology and performance. Challenges related to selectivity, humidity interference, long-term stability and scalability are addressed. This work aims to guide the design and optimization of next-generation gas sensors with improved sensitivity, selectivity and reliability for environmental and industrial applications.
{"title":"Exploring the Role of Metal Oxide Heterostructures for Next-Generation Gas Sensors: A Focus on NH3, H2S and NO2 gases","authors":"Santosh Kumar , Akula Umamaheswara Rao , Amit Kumar Chawla , Shikha Awasthi , Ratnesh K Pandey","doi":"10.1016/j.chphi.2025.100986","DOIUrl":"10.1016/j.chphi.2025.100986","url":null,"abstract":"<div><div>Metal oxide semiconductor-based gas sensors have attracted widespread attention for the detection of toxic gases such as ammonia, hydrogen sulfide and nitrogen dioxide due to their simplicity, cost-effectiveness and sensitivity. This review presents a comprehensive analysis of recent advancements in SnO<sub>2</sub>, WO<sub>3</sub> and ZnO based nanocomposites, emphasizing their structural modifications, heterojunction engineering, synthesis strategies and gas sensing mechanisms. Particular focus is given to heterojunction formation (like n-n, p–n, and p-p) which improves charge separation and modulates resistance, thereby enhancing sensor response. The integration of hierarchical nanostructures such as nanoflowers, nanotubes and hollow microspheres significantly improve surface-to-volume ratio, gas diffusion and active site availability. Doping with noble metals (such as Ag, Pt) and mixed-valence oxides (e.g., CeO<sub>2</sub>, FeCo<sub>2</sub>O<sub>4</sub>) further enhances sensitivity and environmental stability. Finally, this review identifies the most effective material combinations for the selective detection of the studied gases. This review also discusses the critical role of fabrication techniques such as sol-gel, hydrothermal, and electrospinning in tailoring morphology and performance. Challenges related to selectivity, humidity interference, long-term stability and scalability are addressed. This work aims to guide the design and optimization of next-generation gas sensors with improved sensitivity, selectivity and reliability for environmental and industrial applications.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100986"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145735333","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-06-01Epub Date: 2025-12-20DOI: 10.1016/j.chphi.2025.100992
T.S. Balaji, S. Balaji, P. Rathinakumar, S. Karthik
<div><div>Metal oxide (MOX) nanostructures are among the most widely deployed platforms for real-time detection of toxic and greenhouse gases because their surfaces actively mediate charge transfer while remaining compatible with CMOS-scale integration. Yet, classical descriptions often treat surface chemistry and electronic transport as loosely coupled processes, which limits predictive design. This work advances a unified view of sensing in ZnO, SnO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, WO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, NiO, and TiO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> nanostructures by coupling non-linear adsorption–desorption kinetics with band bending and depletion-layer dynamics.</div><div>We introduce a compact, physics-grounded model that blends Beer–Lambert attenuation of active sites with Langmuir-like coverage and a Poisson-based surface-potential update. The framework captures transient conductance with a mean absolute deviation <span><math><mo>≤</mo></math></span> <!--> <!-->5% against reported experimental datasets spanning oxidizing (NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) and reducing (CO, H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S) analytes. Quantitatively, optimized ZnO nanorods achieve a response of 152% at 50 ppm NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and 250 °C with <span><math><mrow><mo>∼</mo><mn>28</mn></mrow></math></span> s recovery, while MOF-derived hollow CuO rods exhibit sub-ppm H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S detection near room temperature; the extracted adsorption-limited activation energies fall in the range 0.34–<span><math><mrow><mn>0</mn><mo>.</mo><mn>41</mn><mspace></mspace><mi>eV</mi></mrow></math></span>. Structurally, reducing crystallite size from <span><math><mrow><mo>∼</mo><mn>40</mn><mspace></mspace><mi>nm</mi></mrow></math></span> to <span><math><mrow><mo>∼</mo><mn>25</mn><mspace></mspace><mi>nm</mi></mrow></math></span> increases the usable surface-to-volume ratio by about 1.6-fold (60%), translating to a 35%–70% sensitivity gain under identical operating conditions.</div><div>The novelty lies in treating structural descriptors (grain size, porosity, heterojunctions) and electronic descriptors (donor density <span><math><msub><mrow><mi>N</mi></mrow><mrow><mi>D</mi></mrow></msub></math></span>, surface site density <span><math><msub><mrow><mi>N</mi></mrow><mrow><mi>s</mi></mrow></msub></math></span>) within a single closed-form workflow that is simple enough for on-node implementation yet faithful to semiconductor physics. Beyond aligning with published experimental trends in graphene/WO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> hybrids and noble-metal-decorated TiO<span><math><msub><mrow></mrow
{"title":"Electronic and structural dynamics of metal oxide nanostructures for gas detection","authors":"T.S. Balaji, S. Balaji, P. Rathinakumar, S. Karthik","doi":"10.1016/j.chphi.2025.100992","DOIUrl":"10.1016/j.chphi.2025.100992","url":null,"abstract":"<div><div>Metal oxide (MOX) nanostructures are among the most widely deployed platforms for real-time detection of toxic and greenhouse gases because their surfaces actively mediate charge transfer while remaining compatible with CMOS-scale integration. Yet, classical descriptions often treat surface chemistry and electronic transport as loosely coupled processes, which limits predictive design. This work advances a unified view of sensing in ZnO, SnO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, WO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, NiO, and TiO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> nanostructures by coupling non-linear adsorption–desorption kinetics with band bending and depletion-layer dynamics.</div><div>We introduce a compact, physics-grounded model that blends Beer–Lambert attenuation of active sites with Langmuir-like coverage and a Poisson-based surface-potential update. The framework captures transient conductance with a mean absolute deviation <span><math><mo>≤</mo></math></span> <!--> <!-->5% against reported experimental datasets spanning oxidizing (NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) and reducing (CO, H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S) analytes. Quantitatively, optimized ZnO nanorods achieve a response of 152% at 50 ppm NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and 250 °C with <span><math><mrow><mo>∼</mo><mn>28</mn></mrow></math></span> s recovery, while MOF-derived hollow CuO rods exhibit sub-ppm H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S detection near room temperature; the extracted adsorption-limited activation energies fall in the range 0.34–<span><math><mrow><mn>0</mn><mo>.</mo><mn>41</mn><mspace></mspace><mi>eV</mi></mrow></math></span>. Structurally, reducing crystallite size from <span><math><mrow><mo>∼</mo><mn>40</mn><mspace></mspace><mi>nm</mi></mrow></math></span> to <span><math><mrow><mo>∼</mo><mn>25</mn><mspace></mspace><mi>nm</mi></mrow></math></span> increases the usable surface-to-volume ratio by about 1.6-fold (60%), translating to a 35%–70% sensitivity gain under identical operating conditions.</div><div>The novelty lies in treating structural descriptors (grain size, porosity, heterojunctions) and electronic descriptors (donor density <span><math><msub><mrow><mi>N</mi></mrow><mrow><mi>D</mi></mrow></msub></math></span>, surface site density <span><math><msub><mrow><mi>N</mi></mrow><mrow><mi>s</mi></mrow></msub></math></span>) within a single closed-form workflow that is simple enough for on-node implementation yet faithful to semiconductor physics. Beyond aligning with published experimental trends in graphene/WO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> hybrids and noble-metal-decorated TiO<span><math><msub><mrow></mrow","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100992"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-06-01Epub Date: 2025-12-08DOI: 10.1016/j.chphi.2025.100984
Rahul D. Jawarkar , Rachana Gautre , Shreya Dhakulkar , Abdul Samad , Umang Shah , Prashant K. Deshmukh , Sami AL Hussain , Magdi E.A. Zaki
This study reports the development and validation of a statistically robust Quantitative Structure–Activity Relationship (QSAR) model for predicting the antiproliferative activity of small-molecule compounds against the A549 human lung carcinoma cell line. The work outlines a systematic approach for constructing and evaluating a predictive QSAR framework that identifies key structural determinants governing cytotoxic efficacy. A curated dataset underwent rigorous preprocessing to eliminate redundant entries, salts, and non-human bioassay data, followed by conversion of IC₅₀ values to pIC₅₀ to ensure data uniformity. Molecular descriptors were computed using PyDescriptor and subsequently refined via both objective and subjective feature selection protocols implemented in QSARINS 2.2.4, resulting in the identification of eight optimal descriptors contributing to model performance. Among these, the most significant; com_spChyd_6A, com_Chyd_9A, fOringN3B, and n_sp3C_2B exhibited strong positive correlations with biological activity. These descriptors indicate that sp-hybridized hydrophobic carbon atoms near the molecular center of mass, increased overall hydrophobicity, and appropriately positioned nitrogen atoms enhance membrane permeability and receptor-binding affinity. In contrast, descriptors such as fNH₂B, fsp₂CnotringO₁B, and fspCC₅B were negatively correlated with activity, likely due to steric hindrance, diminished lipophilicity, and suboptimal electronic configurations. Mechanistic validation through matched molecular pair analysis confirmed the interpretability and chemical relevance of the selected descriptors, reinforcing the model’s internal consistency within its defined applicability domain. Residual diagnostics, along with Williams and Insubria plots, further validated the model’s statistical integrity, revealing minimal overfitting and a well-constrained applicability boundary. Collectively, these findings underscore the reliability and translational potential of the QSAR model as a rational design tool to guide future development of potent A549 inhibitors by emphasizing favorable structural motifs and excluding deleterious molecular features.
{"title":"Application of chemoinformatics and molecular simulations in lead optimization targeting A549 cell proliferation for lung cancer therapy","authors":"Rahul D. Jawarkar , Rachana Gautre , Shreya Dhakulkar , Abdul Samad , Umang Shah , Prashant K. Deshmukh , Sami AL Hussain , Magdi E.A. Zaki","doi":"10.1016/j.chphi.2025.100984","DOIUrl":"10.1016/j.chphi.2025.100984","url":null,"abstract":"<div><div>This study reports the development and validation of a statistically robust Quantitative Structure–Activity Relationship (QSAR) model for predicting the antiproliferative activity of small-molecule compounds against the A549 human lung carcinoma cell line. The work outlines a systematic approach for constructing and evaluating a predictive QSAR framework that identifies key structural determinants governing cytotoxic efficacy. A curated dataset underwent rigorous preprocessing to eliminate redundant entries, salts, and non-human bioassay data, followed by conversion of IC₅₀ values to pIC₅₀ to ensure data uniformity. Molecular descriptors were computed using PyDescriptor and subsequently refined via both objective and subjective feature selection protocols implemented in QSARINS 2.2.4, resulting in the identification of eight optimal descriptors contributing to model performance. Among these, the most significant; com_spChyd_6A, com_Chyd_9A, fOringN3B, and n_sp3C_2B exhibited strong positive correlations with biological activity. These descriptors indicate that sp-hybridized hydrophobic carbon atoms near the molecular center of mass, increased overall hydrophobicity, and appropriately positioned nitrogen atoms enhance membrane permeability and receptor-binding affinity. In contrast, descriptors such as fNH₂B, fsp₂CnotringO₁B, and fspCC₅B were negatively correlated with activity, likely due to steric hindrance, diminished lipophilicity, and suboptimal electronic configurations. Mechanistic validation through matched molecular pair analysis confirmed the interpretability and chemical relevance of the selected descriptors, reinforcing the model’s internal consistency within its defined applicability domain. Residual diagnostics, along with Williams and Insubria plots, further validated the model’s statistical integrity, revealing minimal overfitting and a well-constrained applicability boundary. Collectively, these findings underscore the reliability and translational potential of the QSAR model as a rational design tool to guide future development of potent A549 inhibitors by emphasizing favorable structural motifs and excluding deleterious molecular features.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100984"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Industrial effluents with persistent dyes and pathogens challenge water quality, necessitating innovative treatment methods that integrate photocatalytic and antimicrobial functions. In this study, CdO/Fe₂O₃ nanocomposites were synthesized via a co-precipitation process and calcined at 500 °C to enhance crystallinity. PXRD analysis revealed a crystalline grain size of 21.40 nm, while FE-SEM showed particle sizes between 20 and 40 nm. EDAX confirmed uniform elemental distribution, with an average particle diameter of about 65.3 nm. FT-IR and Raman spectroscopy identified strong metal-oxide bonds at 400 to 850 cm⁻¹. Optical studies indicated a reduced bandgap of 2.4 eV, improving visible light absorption. Photoluminescence analysis showed decreased electron-hole recombination due to oxygen vacancies. Photocatalytic tests achieved degradation efficiencies of MO (88 %) and CR (90 %) under visible light irradiation of 60 min, with Congo red degrading more rapidly. k values of 1.76 × 10–3 min-1 for CR and 1.17 × 10–3 min-1 for MO suggest that the degradation process proceeds in a prominent way. Antibacterial assessment against Gram-positive (Staphylococcus aureus, Bacillus sp.) and Gram-negative (Escherichia coli, Pseudomonas aeruginosa) strains showed a zone of inhibition increasing from 14 mm (25 µL) to 21 mm (100 µL), compared to the positive control (27 mm), with 78 % activity at 100 µL. 1 mg of the prepared material was dissolved in 10 mL of ethanol, which served as the stock solution. The required concentrations of 25 μL, 50 μL, 75 μL, and 100 μL were then prepared from this stock solution. This nanocomposite paves the way for enhancing the dual functionality of CdO/Fe₂O₃ nanocomposites, enabling effective wastewater treatment that targets both chemical and microbiological contaminants.
{"title":"Dual-functional CdO/Fe₂O₃ nanocomposites synthesized via ultrasonication: A route to visible-light photocatalysis and antibacterial action","authors":"Jenima J․ , Vasvini Mary D․ , Alvin Kalicharan A․ , Anandh Jesuraj S․ , Ajin M․L․ , Rubesh Ashok Kumar S․ , Ramachandran Krishnamoorthy , Priya Dharshini M","doi":"10.1016/j.chphi.2026.101012","DOIUrl":"10.1016/j.chphi.2026.101012","url":null,"abstract":"<div><div>Industrial effluents with persistent dyes and pathogens challenge water quality, necessitating innovative treatment methods that integrate photocatalytic and antimicrobial functions. In this study, CdO/Fe₂O₃ nanocomposites were synthesized via a co-precipitation process and calcined at 500 °C to enhance crystallinity. PXRD analysis revealed a crystalline grain size of 21.40 nm, while FE-SEM showed particle sizes between 20 and 40 nm. EDAX confirmed uniform elemental distribution, with an average particle diameter of about 65.3 nm. FT-IR and Raman spectroscopy identified strong metal-oxide bonds at 400 to 850 cm⁻¹. Optical studies indicated a reduced bandgap of 2.4 eV, improving visible light absorption. Photoluminescence analysis showed decreased electron-hole recombination due to oxygen vacancies. Photocatalytic tests achieved degradation efficiencies of MO (88 %) and CR (90 %) under visible light irradiation of 60 min, with Congo red degrading more rapidly. <em>k</em> values of 1.76 × 10<sup>–3</sup> min<sup>-1</sup> for CR and 1.17 × 10<sup>–3</sup> min<sup>-1</sup> for MO suggest that the degradation process proceeds in a prominent way. Antibacterial assessment against Gram-positive (<em>Staphylococcus aureus, Bacillus sp</em>.) and Gram-negative (<em>Escherichia coli, Pseudomonas aeruginosa</em>) strains showed a zone of inhibition increasing from 14 mm (25 µL) to 21 mm (100 µL), compared to the positive control (27 mm), with 78 % activity at 100 µL. 1 mg of the prepared material was dissolved in 10 mL of ethanol, which served as the stock solution. The required concentrations of 25 μL, 50 μL, 75 μL, and 100 μL were then prepared from this stock solution. This nanocomposite paves the way for enhancing the dual functionality of CdO/Fe₂O₃ nanocomposites, enabling effective wastewater treatment that targets both chemical and microbiological contaminants.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101012"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-06-01Epub Date: 2025-12-30DOI: 10.1016/j.chphi.2025.100999
Khaled M. AlAqad , Munzir H. Suliman , Mouheddin T. Alhaffar , Luai Alhems
The integration of oxygen evolution reaction (OER) with thermodynamically favorable anodic oxidation reactions provides a sustainable alternative for electrochemical valorization. Here, cobalt phosphide (CoP) nanoparticles are decorated on nickel foam (NF) and used as an electrocatalyst through a simple two-step hydrothermal decomposition and drop-casting process. The CoP/NF electrocatalyst demonstrated outstanding OER performance, with an overpotential of 250 mV and a Tafel slope of 136 mV dec−1. Additionally, the developed CoP/NF electrode as an anode exhibits excellent electrochemical oxidation performance for ethylene glycol oxidation (EGOR) and for the electrolysis of polyethylene terephthalate (PET) to produce formate. The superior performance in formate production can be attributed to the high electron mobility and low charge-transfer resistance of the CoP/NF toward PET. Meanwhile, the cathode undergoes a hydrogen evolution reaction to produce H2. It was found that longer electrolysis times can lead to greater formation. The as-constructed CoP/NF showed a significant decrease in anodic potential of 1.23 V vs RHE during EGOR compared to 1.48 V for OER at 10 mA cm−2.
Furthermore, the CoP/NF achieved an excellent overpotential of 1.33 V for the PET electrooxidation into formate. Notably, an energy-efficient pair-electrolysis system coupling HER and EGOR was used with the developed CoP/NF electrocatalyst in PET plastic hydrolysate to produce H2 and chemicals simultaneously. Our work highlights the potential of CoP nanoparticles as an advanced electrocatalyst for the electrochemical reforming of abundant PET waste into valorization chemicals.
析氧反应（OER）与热力学上有利的阳极氧化反应的结合为电化学增值提供了一种可持续的选择。在这里，磷化钴（CoP）纳米颗粒被装饰在泡沫镍（NF）上，并通过简单的两步水热分解和滴铸工艺用作电催化剂。CoP/NF电催化剂表现出优异的OER性能，过电位为250 mV， Tafel斜率为136 mV dec−1。此外，所开发的CoP/NF电极作为阳极，在乙二醇氧化（EGOR）和聚对苯二甲酸乙二醇酯（PET）电解生成甲酸盐方面表现出优异的电化学氧化性能。CoP/NF对PET具有高的电子迁移率和低的电荷转移电阻，从而具有优异的甲酸生产性能。同时，阴极发生析氢反应生成H2。研究发现，较长的电解时间可以导致更大的形成。构建的CoP/NF在EGOR期间的阳极电位显著降低，为1.23 V vs RHE，而在10 mA cm - 2的OER中为1.48 V。此外，CoP/NF在PET电氧化成甲酸盐时获得了1.33 V的过电位。值得注意的是，在PET塑料水解物中，利用开发的CoP/NF电催化剂，建立了HER和EGOR耦合的节能对电解系统，同时产生H2和化学品。我们的工作强调了CoP纳米颗粒作为一种先进的电催化剂的潜力，可以将大量的PET废物电化学转化为增值化学品。
{"title":"Cobalt phosphide decorated on nickel foam as an efficient electrocatalyst for oxygen evolution, ethylene glycol oxidation, and polyethylene terephthalate plastic waste upcycling","authors":"Khaled M. AlAqad , Munzir H. Suliman , Mouheddin T. Alhaffar , Luai Alhems","doi":"10.1016/j.chphi.2025.100999","DOIUrl":"10.1016/j.chphi.2025.100999","url":null,"abstract":"<div><div>The integration of oxygen evolution reaction (OER) with thermodynamically favorable anodic oxidation reactions provides a sustainable alternative for electrochemical valorization. Here, cobalt phosphide (CoP) nanoparticles are decorated on nickel foam (NF) and used as an electrocatalyst through a simple two-step hydrothermal decomposition and drop-casting process. The CoP/NF electrocatalyst demonstrated outstanding OER performance, with an overpotential of 250 mV and a Tafel slope of 136 mV dec<sup>−1</sup>. Additionally, the developed CoP/NF electrode as an anode exhibits excellent electrochemical oxidation performance for ethylene glycol oxidation (EGOR) and for the electrolysis of polyethylene terephthalate (PET) to produce formate. The superior performance in formate production can be attributed to the high electron mobility and low charge-transfer resistance of the CoP/NF toward PET. Meanwhile, the cathode undergoes a hydrogen evolution reaction to produce H<sub>2</sub>. It was found that longer electrolysis times can lead to greater formation. The as-constructed CoP/NF showed a significant decrease in anodic potential of 1.23 V vs RHE during EGOR compared to 1.48 V for OER at 10 mA cm<sup>−2</sup>.</div><div>Furthermore, the CoP/NF achieved an excellent overpotential of 1.33 V for the PET electrooxidation into formate. Notably, an energy-efficient pair-electrolysis system coupling HER and EGOR was used with the developed CoP/NF electrocatalyst in PET plastic hydrolysate to produce H<sub>2</sub> and chemicals simultaneously. Our work highlights the potential of CoP nanoparticles as an advanced electrocatalyst for the electrochemical reforming of abundant PET waste into valorization chemicals.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100999"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-06-01Epub Date: 2026-01-05DOI: 10.1016/j.chphi.2026.101003
R. Thirumalaisamy , S. Nimithap , T. Selvankumar , R. Manikandan , P. Vadivel
Carbon nanotubes (CNTs) have become novel carriers for both small and large medicinal compounds. Their usefulness in biomedical applications can be increased by functionalizing their surfaces with particular chemical groups to alter their biological and physical characteristics. CNTs are useful tools in the therapy of cancer because of their vast surface area, movable physical dimensions, and capacity to carry a variety of therapeutic chemicals. Notably, by transforming light energy into heat, they are used in photothermal treatment to kill cancer cells. Site-specific medication delivery has become a growing focus of nanotechnology, and carbon nanotubes (CNTs) have drawn a lot of interest for their ability to transport biomolecules in cancer treatment and diagnosis. Pure CNTs, however, have drawbacks such as poor solubility, which restricts their use in medicine. One important tactic to increase CNTs' solubility and biocompatibility in aqueous conditions and make them more appropriate for therapeutic usage has been functionalization (f-CNTs). The promise of carbon nanotubes (CNTs) as sophisticated drug delivery systems is highlighted in this review, with a focus on their use in targeted therapies and combination techniques such as photothermal (PTT) and photodynamic therapies (PDT), especially in the treatment of cancer. CNTs enable synergistic PTT and PDT for cancer cell death. NIR light triggers PTT heat (>50 °C), causing protein denaturation, membrane rupture, and necrosis. PDT generates ROS (singlet oxygen), inducing oxidative damage, caspase activation, and apoptosis. Combined therapy achieves >90 % tumor ablation while sparing healthy tissue.
{"title":"Emerging roles of carbon nanotubes in cancer therapy, diagnosis and targeted drug delivery: Current insights and toxicity considerations","authors":"R. Thirumalaisamy , S. Nimithap , T. Selvankumar , R. Manikandan , P. Vadivel","doi":"10.1016/j.chphi.2026.101003","DOIUrl":"10.1016/j.chphi.2026.101003","url":null,"abstract":"<div><div>Carbon nanotubes (CNTs) have become novel carriers for both small and large medicinal compounds. Their usefulness in biomedical applications can be increased by functionalizing their surfaces with particular chemical groups to alter their biological and physical characteristics. CNTs are useful tools in the therapy of cancer because of their vast surface area, movable physical dimensions, and capacity to carry a variety of therapeutic chemicals. Notably, by transforming light energy into heat, they are used in photothermal treatment to kill cancer cells. Site-specific medication delivery has become a growing focus of nanotechnology, and carbon nanotubes (CNTs) have drawn a lot of interest for their ability to transport biomolecules in cancer treatment and diagnosis. Pure CNTs, however, have drawbacks such as poor solubility, which restricts their use in medicine. One important tactic to increase CNTs' solubility and biocompatibility in aqueous conditions and make them more appropriate for therapeutic usage has been functionalization (f-CNTs). The promise of carbon nanotubes (CNTs) as sophisticated drug delivery systems is highlighted in this review, with a focus on their use in targeted therapies and combination techniques such as photothermal (PTT) and photodynamic therapies (PDT), especially in the treatment of cancer. CNTs enable synergistic PTT and PDT for cancer cell death. NIR light triggers PTT heat (>50 °C), causing protein denaturation, membrane rupture, and necrosis. PDT generates ROS (singlet oxygen), inducing oxidative damage, caspase activation, and apoptosis. Combined therapy achieves >90 % tumor ablation while sparing healthy tissue.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101003"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146170306","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The biological fabrication of nanoparticles utilizing botanical extracts has gained significant attention due to its environmentally friendly and sustainable approach. In this investigation, silver nanoparticles (AgNPs) were successfully produced through an eco-friendly method employing aqueous Clitoria ternatea leaf extract, which served dual functions as both reducing and capping agent. Process parameters were systematically optimized through Response Surface Methodology using Central Composite Design, yielding optimal conditions of pH 9.0, temperature 45 °C, silver nitrate concentration 100 mM, plant extract concentration 5%, and reaction duration of 24 h. Comprehensive characterization of the resulting AgNPs through multiple analytical techniques revealed spherical morphology with an average diameter of approximately 20 nm. UV–Visible spectroscopy confirmed successful nanoparticle formation through a characteristic absorption maximum at 415 nm. FTIR identified various functional groups including halogenated compounds, amines, aromatic rings, alkenes, carbonyls, alkanes, and alcohols present in the synthesized AgNPs. X-ray diffraction analysis demonstrated the crystalline structure of the nanoparticles with a calculated size of 20 nm. SEM coupled with EDAX revealed granular and aggregated spherical particles ranging from 20–200 nm with minimal contamination. Biological activity assessment demonstrated significant cytotoxic effects against MDA-MB-231 breast cancer cell lines, achieving an IC50 value of 79.49 ± 4.35 µg/mL after 24-hour exposure. The biosynthesized Ct-AgNPs exhibited pronounced antimicrobial efficacy, demonstrated by their ability to inhibit the growth of both Gram-positive and Gram-negative bacterial strains in vitro. These findings highlight the therapeutic potential of Clitoria ternatea-mediated silver nanoparticles for anticancer applications and broader pharmaceutical uses.
{"title":"Engineering optimization of silver nanoparticle synthesis using Clitoria ternatea leaf extract: response surface methodology approach and biocompatibility assessment","authors":"Madheslu Manikandan , Divya Prabhakaran , Narendhran Sadasivam , Muthupandi Sankar , Saravanan Muthupandian , Osama M. Al-Amer , Faisal Altemani , Zeyad Alharbi","doi":"10.1016/j.chphi.2025.100995","DOIUrl":"10.1016/j.chphi.2025.100995","url":null,"abstract":"<div><div>The biological fabrication of nanoparticles utilizing botanical extracts has gained significant attention due to its environmentally friendly and sustainable approach. In this investigation, silver nanoparticles (AgNPs) were successfully produced through an eco-friendly method employing aqueous <em>Clitoria ternatea</em> leaf extract, which served dual functions as both reducing and capping agent. Process parameters were systematically optimized through Response Surface Methodology using Central Composite Design, yielding optimal conditions of pH 9.0, temperature 45 °C, silver nitrate concentration 100 mM, plant extract concentration 5%, and reaction duration of 24 h. Comprehensive characterization of the resulting AgNPs through multiple analytical techniques revealed spherical morphology with an average diameter of approximately 20 nm. UV–Visible spectroscopy confirmed successful nanoparticle formation through a characteristic absorption maximum at 415 nm. FTIR identified various functional groups including halogenated compounds, amines, aromatic rings, alkenes, carbonyls, alkanes, and alcohols present in the synthesized AgNPs. X-ray diffraction analysis demonstrated the crystalline structure of the nanoparticles with a calculated size of 20 nm. SEM coupled with EDAX revealed granular and aggregated spherical particles ranging from 20–200 nm with minimal contamination. Biological activity assessment demonstrated significant cytotoxic effects against MDA-MB-231 breast cancer cell lines, achieving an IC50 value of 79.49 ± 4.35 µg/mL after 24-hour exposure. The biosynthesized <em>Ct</em>-AgNPs exhibited pronounced antimicrobial efficacy, demonstrated by their ability to inhibit the growth of both Gram-positive and Gram-negative bacterial strains in vitro. These findings highlight the therapeutic potential of <em>Clitoria ternatea</em>-mediated silver nanoparticles for anticancer applications and broader pharmaceutical uses.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 100995"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146022568","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Wastewater generated from textile industries mostly consists of a persistent synthetic organic dye, which has adverse effects on human health and aquatic ecosystems. In this study, the Fe₂O₃/NiO/carbon nanocomposites were synthesized via a coprecipitation method. The source of carbon is from spent coffee grounds. Different molar ratios of precursor salts, Fe(NO₃)₃.9H₂O (0.2 M, 0.1 M, and 0.2 M) and Ni(NO₃)₂.6H₂O (0.2 M, 0.2 M, and 0.1 M), were used. These precursor salts were combined with a constant 0.2 g of carbon coded as (1:1)C, (1:2)C and (2:1)C ratios, respectively. From the XRD pattern analysis, the approximate average crystallite size was found to be 20, 13, and 16 nm for (1:1)C, (1:2)C, and (2:1)C composites, respectively. The porous morphology (BET surface area = 122.826 m²/g), well-scattered elemental distribution, and composition were confirmed from the FESEM-EDS elemental mapping analysis. The approximate particle size obtained from the TEM image is found to be in the range of 10–60 nm. The HRETM image confirmed the composites' formation with d-spacing values of 0.24 and 0.16 nm for Fe₂O₃ and NiO, respectively. The white spots and concentric rings on the SAED ring image confirm the crystalline nature of the materials. FTIR results showed that there was a bending vibration that had to do with the Fe-O and Ni-O bonds. From the PL result, the (1:2)C composite showed the lowest PL intensity compared to (1:1)C and (2:1)C, indicating the presence of greater electron-hole recombination hindrance within (1:2)C heterostructures. The (1:2)C composite also showed the highest methylene blue dye degradation efficiency of 93.35% (k = 0.101 min⁻¹) at the optimized conditions and 30 min irradiation time.
纺织工业产生的废水主要由持久性合成有机染料组成，对人类健康和水生生态系统产生不利影响。本文采用共沉淀法合成了Fe₂O₃/NiO/碳纳米复合材料。碳的来源是用过的咖啡渣。不同摩尔比的前驱盐，Fe（NO₃）₃。9H₂O （0.2 M, 0.1 M, 0.2 M）和Ni（NO₃）2。采用6H₂O （0.2 M, 0.2 M, 0.1 M）。这些前体盐与固定的0.2 g碳结合，分别以（1:1）C, (1:2)C和（2:1）C的比例进行编码。XRD分析表明，（1:1）C、（1:2）C和（2:1）C复合材料的平均晶粒尺寸分别为20nm、13nm和16nm。通过FESEM-EDS元素图谱分析，证实了该材料的孔隙形态（BET表面积= 122.826 m²/g）、元素分布和成分分布均匀。从TEM图像中得到的近似粒度在10-60 nm范围内。HRETM图像证实Fe₂O₃和NiO形成的复合材料的d-spacing值分别为0.24和0.16 nm。SAED环形图像上的白色斑点和同心圆证实了材料的结晶性质。FTIR结果表明，存在与Fe-O和Ni-O键有关的弯曲振动。从PL结果来看，与（1:1）C和（2:1）C相比，（1:2）C复合材料的PL强度最低，表明（1:2）C异质结构中存在更大的电子-空穴复合阻碍。（1:2）C复合材料在最优条件和30 min的辐照时间下，降解亚甲基蓝染料的效率最高，为93.35% （k = 0.101 min⁻）。
{"title":"Fe₂O₃/NiO/C nanocomposite synthesis via the coprecipitation method for the photocatalytic degradation of methylene blue dye: synergetic effect","authors":"Abinet Mekonnen , Nejat Redwan Habib , Mamaru Bitew Alem , S. Giridhar Reddy , C.R. Ravikumar , B. Avinasha , H.C. Ananda Murthy , Buzuayehu Abebe","doi":"10.1016/j.chphi.2026.101005","DOIUrl":"10.1016/j.chphi.2026.101005","url":null,"abstract":"<div><div>Wastewater generated from textile industries mostly consists of a persistent synthetic organic dye, which has adverse effects on human health and aquatic ecosystems. In this study, the Fe₂O₃/NiO/carbon nanocomposites were synthesized via a coprecipitation method. The source of carbon is from spent coffee grounds. Different molar ratios of precursor salts, Fe(NO₃)₃.9H₂O (0.2 M, 0.1 M, and 0.2 M) and Ni(NO₃)₂.6H₂O (0.2 M, 0.2 M, and 0.1 M), were used. These precursor salts were combined with a constant 0.2 g of carbon coded as (1:1)C, (1:2)C and (2:1)C ratios, respectively. From the XRD pattern analysis, the approximate average crystallite size was found to be 20, 13, and 16 nm for (1:1)C, (1:2)C, and (2:1)C composites, respectively. The porous morphology (BET surface area = 122.826 m²/g), well-scattered elemental distribution, and composition were confirmed from the FESEM-EDS elemental mapping analysis. The approximate particle size obtained from the TEM image is found to be in the range of 10–60 nm. The HRETM image confirmed the composites' formation with <span>d</span>-spacing values of 0.24 and 0.16 nm for Fe₂O₃ and NiO, respectively. The white spots and concentric rings on the SAED ring image confirm the crystalline nature of the materials. FTIR results showed that there was a bending vibration that had to do with the Fe-O and Ni-O bonds. From the PL result, the (1:2)C composite showed the lowest PL intensity compared to (1:1)C and (2:1)C, indicating the presence of greater electron-hole recombination hindrance within (1:2)C heterostructures. The (1:2)C composite also showed the highest methylene blue dye degradation efficiency of 93.35% (<em>k</em> = 0.101 min⁻¹) at the optimized conditions and 30 min irradiation time.</div></div>","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101005"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-06-01Epub Date: 2026-01-08DOI: 10.1016/j.chphi.2026.101008
I.K. Gusral Ghosh Apurba , Md Rasidul Islam , Okba Saidani , Farhad Ilahi Bakhsh , Sourav Roy , A.M. Quraishi , Sobhi M. Gomha , Md Masud Rana
<div><div>Over several years, solar technology has been concentrating on inorganic perovskite-based materials due to their unique optical, electrical, and structural properties. This study explored the influence of biaxial compressive and tensile strain on the optical, electrical, and structural attributes of the inorganic halide perovskites <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>X</mi><mn>3</mn></msub><mspace></mspace></mrow></math></span>(X=I, Br, Cl, and F) in detail, applying first-principles density-functional theory (FP-DFT). The work notably pioneered the identification of the Mg-cation's impact on the optical, electrical, and structural properties of inorganic perovskites. The semiconductor substances <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>B</mi><msub><mi>r</mi><mn>3</mn></msub></mrow></math></span><em>,</em> <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>C</mi><msub><mi>l</mi><mn>3</mn></msub></mrow></math></span> have an indirect bandgap of 0.4726 eV, 1.4705 eV, 2.3284 eV between the points of R and Γ(gamma), and<span><math><mrow><mspace></mspace><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>F</mi><mn>3</mn></msub></mrow></math></span> have a direct bandgap of 3.5028 eV at the Γ(gamma)-point, based on the electronic band structures. The bandgaps of the <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>B</mi><msub><mi>r</mi><mn>3</mn></msub></mrow></math></span><em>,</em> <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>C</mi><msub><mi>l</mi><mn>3</mn></msub></mrow></math></span> and <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>F</mi><mn>3</mn></msub></mrow></math></span> Perovskites have band gaps of 0.6477 eV, 1.8032 eV, 2.6710 eV, and 4.3676 eV, while the spin-orbital coupling (SOC) quantum effect is also gradually taken into account. Similarly, bandgaps of all structures tend to increase with compressive load and decrease under tensile strain. The visible part of the spectrum can be significantly absorbed, exhibited by losses of electron ratios, owing to optical metrics like dielectric functions, absorption parameters, heat capacity, entropy, Elastic constants, Poisson's ratio, anisotropic factor, Pugh's ratio, bulk modulus, and the band characteristics of these materials. Reduced compressive strain leads to a redshift in the dielectric constant, reaching its highest value of <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>X</mi><mn>3</mn></msub><mspace></mspace></mrow></math></span>(X=I, Br, Cl, and F), whereas reductions in tensile strain cause
{"title":"From static to tunable: Strain-engineered functional modulation in Mg3PX3(X = I, Br, Cl, and F) inorganic perovskites using first-principles calculations","authors":"I.K. Gusral Ghosh Apurba , Md Rasidul Islam , Okba Saidani , Farhad Ilahi Bakhsh , Sourav Roy , A.M. Quraishi , Sobhi M. Gomha , Md Masud Rana","doi":"10.1016/j.chphi.2026.101008","DOIUrl":"10.1016/j.chphi.2026.101008","url":null,"abstract":"<div><div>Over several years, solar technology has been concentrating on inorganic perovskite-based materials due to their unique optical, electrical, and structural properties. This study explored the influence of biaxial compressive and tensile strain on the optical, electrical, and structural attributes of the inorganic halide perovskites <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>X</mi><mn>3</mn></msub><mspace></mspace></mrow></math></span>(X=I, Br, Cl, and F) in detail, applying first-principles density-functional theory (FP-DFT). The work notably pioneered the identification of the Mg-cation's impact on the optical, electrical, and structural properties of inorganic perovskites. The semiconductor substances <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>B</mi><msub><mi>r</mi><mn>3</mn></msub></mrow></math></span><em>,</em> <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>C</mi><msub><mi>l</mi><mn>3</mn></msub></mrow></math></span> have an indirect bandgap of 0.4726 eV, 1.4705 eV, 2.3284 eV between the points of R and Γ(gamma), and<span><math><mrow><mspace></mspace><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>F</mi><mn>3</mn></msub></mrow></math></span> have a direct bandgap of 3.5028 eV at the Γ(gamma)-point, based on the electronic band structures. The bandgaps of the <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>B</mi><msub><mi>r</mi><mn>3</mn></msub></mrow></math></span><em>,</em> <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><mi>C</mi><msub><mi>l</mi><mn>3</mn></msub></mrow></math></span> and <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>F</mi><mn>3</mn></msub></mrow></math></span> Perovskites have band gaps of 0.6477 eV, 1.8032 eV, 2.6710 eV, and 4.3676 eV, while the spin-orbital coupling (SOC) quantum effect is also gradually taken into account. Similarly, bandgaps of all structures tend to increase with compressive load and decrease under tensile strain. The visible part of the spectrum can be significantly absorbed, exhibited by losses of electron ratios, owing to optical metrics like dielectric functions, absorption parameters, heat capacity, entropy, Elastic constants, Poisson's ratio, anisotropic factor, Pugh's ratio, bulk modulus, and the band characteristics of these materials. Reduced compressive strain leads to a redshift in the dielectric constant, reaching its highest value of <span><math><mrow><mi>M</mi><msub><mi>g</mi><mn>3</mn></msub><mi>P</mi><msub><mi>X</mi><mn>3</mn></msub><mspace></mspace></mrow></math></span>(X=I, Br, Cl, and F), whereas reductions in tensile strain cause","PeriodicalId":9758,"journal":{"name":"Chemical Physics Impact","volume":"12 ","pages":"Article 101008"},"PeriodicalIF":4.3,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145921784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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